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{
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{
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"structure_string": "Li4 Mn6 F16\n1.0\n3.190908 -5.526816 0.000000\n3.190908 5.526816 -0.000000\n-0.000000 -0.000000 8.970530\nLi Mn F\n4 6 16\ndirect\n0.666667 0.333333 0.458773 Li\n0.666667 0.333333 0.094894 Li\n0.333333 0.666667 0.958773 Li\n0.333333 0.666667 0.594894 Li\n0.669997 0.834999 0.254083 Mn\n0.834999 0.165002 0.754083 Mn\n0.165002 0.330003 0.254083 Mn\n0.834999 0.669997 0.754083 Mn\n0.330003 0.165002 0.754083 Mn\n0.165002 0.834999 0.254083 Mn\n0.825534 0.174466 0.357614 F\n0.333333 0.666667 0.380852 F\n0.174466 0.348932 0.857614 F\n0.486212 0.972423 0.121247 F\n0.027577 0.513789 0.121247 F\n0.174466 0.825534 0.857614 F\n0.972423 0.486212 0.621247 F\n0.666667 0.333333 0.880852 F\n0.825534 0.651068 0.357614 F\n0.000000 0.000000 0.132818 F\n0.000000 0.000000 0.632818 F\n0.486212 0.513789 0.121247 F\n0.513789 0.486212 0.621247 F\n0.348932 0.174466 0.357614 F\n0.513789 0.027577 0.621247 F\n0.651068 0.825534 0.857614 F\n",
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{
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"structure_string": "Sr4 Co2 Se4 Cl4 O12\n1.0\n5.377288 0.000000 -0.250177\n0.000000 6.439534 0.000000\n-0.054835 0.000000 12.280490\nSr Co Se Cl O\n4 2 4 4 12\ndirect\n0.012385 0.302838 0.234444 Sr\n0.987614 0.697162 0.765556 Sr\n0.487614 0.802838 0.265556 Sr\n0.512385 0.197162 0.734444 Sr\n-0.000000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.992746 0.763863 0.072093 Se\n0.492745 0.736136 0.572093 Se\n0.507254 0.263863 0.427906 Se\n0.007254 0.236137 0.927907 Se\n0.049087 0.330918 0.605052 Cl\n0.549087 0.169082 0.105052 Cl\n0.450912 0.830918 0.894948 Cl\n0.950913 0.669081 0.394948 Cl\n0.222150 0.573718 0.103533 O\n0.257034 0.377833 0.878785 O\n0.437776 0.429961 0.322612 O\n0.742965 0.622166 0.121215 O\n0.242964 0.877833 0.621215 O\n0.722150 0.926281 0.603533 O\n0.777849 0.426281 0.896466 O\n0.562224 0.570039 0.677388 O\n0.277850 0.073718 0.396467 O\n0.937775 0.070039 0.822612 O\n0.757035 0.122166 0.378785 O\n0.062224 0.929960 0.177388 O\n",
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{
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"structure_string": "Ca4 Se6 O16\n1.0\n5.511787 0.031172 -0.583800\n-1.015970 8.071834 -0.303162\n-0.019035 0.052960 8.758125\nCa Se O\n4 6 16\ndirect\n0.757855 0.042972 0.651628 Ca\n0.242145 0.957027 0.348372 Ca\n0.712009 0.841838 0.041464 Ca\n0.287991 0.158161 0.958536 Ca\n0.729823 0.670768 0.425007 Se\n0.773850 0.445063 0.819973 Se\n0.226149 0.554936 0.180027 Se\n0.180259 0.801083 0.764316 Se\n0.819741 0.198917 0.235684 Se\n0.270177 0.329231 0.574993 Se\n0.007760 0.085220 0.138727 O\n0.992239 0.914779 0.861272 O\n0.544516 0.076915 0.179337 O\n0.551568 0.814222 0.478930 O\n0.086064 0.863425 0.584090 O\n0.253548 0.429264 0.030285 O\n0.746452 0.570735 0.969714 O\n0.318528 0.750489 0.129943 O\n0.681472 0.249511 0.870057 O\n0.507490 0.513789 0.313180 O\n0.492509 0.486210 0.686819 O\n0.125013 0.238048 0.718033 O\n0.874986 0.761952 0.281967 O\n0.448432 0.185777 0.521070 O\n0.913936 0.136574 0.415909 O\n0.455484 0.923083 0.820663 O\n",
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"structure_string": "Ag8 P4 S14\n1.0\n6.277961 0.001224 -0.879470\n-3.036002 5.544963 -0.471534\n0.089089 -0.056535 15.931208\nAg P S\n8 4 14\ndirect\n0.204834 0.036709 0.662070 Ag\n0.795165 0.963289 0.337931 Ag\n0.125359 0.457235 0.162070 Ag\n0.193988 0.178472 0.949526 Ag\n0.728948 0.244462 0.550475 Ag\n0.806011 0.821526 0.050475 Ag\n0.271052 0.755536 0.449526 Ag\n0.874640 0.542763 0.837931 Ag\n0.563803 0.929118 0.857215 P\n0.428096 0.293411 0.357215 P\n0.436196 0.070880 0.142785 P\n0.571904 0.706587 0.642785 P\n0.469052 0.377170 0.101004 S\n0.223833 0.631951 0.601004 S\n0.530948 0.622828 0.898996 S\n0.388207 0.585950 0.323386 S\n0.250299 0.000299 0.250000 S\n0.611792 0.414048 0.676614 S\n0.182381 0.762558 0.060504 S\n0.202054 0.121876 0.439496 S\n0.817618 0.237440 0.939496 S\n0.762564 0.064821 0.176614 S\n0.749700 -0.000301 0.750000 S\n0.776166 0.368047 0.398996 S\n0.237435 0.935177 0.823386 S\n0.797945 0.878122 0.560504 S\n",
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"structure_string": "Ca10 Sn4 As12\n1.0\n4.166500 0.000000 0.000000\n0.000000 12.043422 0.000000\n0.000000 0.000000 13.412027\nCa Sn As\n10 4 12\ndirect\n0.000000 0.624471 0.744358 Ca\n0.000000 0.375529 0.255642 Ca\n0.000000 0.124471 0.755643 Ca\n0.000000 0.875529 0.244358 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.866139 0.564999 Ca\n0.000000 0.133861 0.435001 Ca\n0.000000 0.366139 0.935001 Ca\n0.000000 0.633860 0.064999 Ca\n0.500000 0.208758 0.109551 Sn\n0.500000 0.291241 0.609551 Sn\n0.500000 0.708758 0.390449 Sn\n0.500000 0.791241 0.890449 Sn\n0.000000 0.620969 0.293536 As\n0.500000 0.834807 0.083946 As\n0.500000 0.165193 0.916054 As\n0.500000 0.334807 0.416054 As\n0.500000 0.665193 0.583947 As\n0.500000 0.571994 0.898395 As\n0.500000 0.428006 0.101605 As\n0.500000 0.071994 0.601605 As\n0.500000 0.928006 0.398395 As\n0.000000 0.120969 0.206464 As\n0.000000 0.379031 0.706464 As\n0.000000 0.879031 0.793536 As\n",
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"structure_string": "Li4 Mn6 F16\n1.0\n0.000000 5.771163 0.076847\n8.570735 0.000000 0.000000\n0.000000 -4.824092 -7.917797\nLi Mn F\n4 6 16\ndirect\n0.876307 0.299224 0.815960 Li\n0.123693 0.799224 0.684040 Li\n0.876306 0.200775 0.315960 Li\n0.123693 0.700775 0.184040 Li\n0.493315 0.643728 0.608060 Mn\n0.500000 0.500000 -0.000000 Mn\n0.506685 0.143728 0.891940 Mn\n0.506685 0.356272 0.391940 Mn\n0.500000 0.000000 0.500000 Mn\n0.493314 0.856272 0.108060 Mn\n0.713308 0.057804 0.141133 F\n0.754548 0.347059 0.963569 F\n0.240808 0.201783 0.397829 F\n0.245452 0.847059 0.536431 F\n0.336452 0.608843 0.756633 F\n0.759191 0.701783 0.102170 F\n0.286692 0.942195 0.858867 F\n0.245451 0.652941 0.036431 F\n0.663547 0.391157 0.243367 F\n0.754548 0.152941 0.463569 F\n0.759192 0.798217 0.602171 F\n0.286691 0.557804 0.358867 F\n0.713308 0.442196 0.641133 F\n0.336452 0.891156 0.256633 F\n0.240808 0.298217 0.897829 F\n0.663548 0.108843 0.743367 F\n",
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"created_at": "2022-09-04T14:36:05.930399Z",
"updated_at": "2022-09-04T14:36:05.930433Z",
"structure_string": "Ba2 Te2 Mo4 O18\n1.0\n5.541778 0.000000 -0.075016\n0.000000 7.525526 0.000000\n0.018482 0.000000 8.882739\nBa Te Mo O\n2 2 4 18\ndirect\n0.272148 0.747431 0.066626 Ba\n0.727852 0.247431 0.933374 Ba\n0.628462 0.510091 0.420249 Te\n0.371537 0.010090 0.579751 Te\n0.223942 0.272919 0.229590 Mo\n0.776058 0.772919 0.770409 Mo\n0.784625 0.951598 0.325575 Mo\n0.215375 0.451598 0.674425 Mo\n0.980328 0.935554 0.832176 O\n0.019671 0.435554 0.167823 O\n0.489639 0.890061 0.805326 O\n0.510361 0.390061 0.194673 O\n0.444020 0.089835 0.369580 O\n0.286986 0.466440 0.867641 O\n0.541309 0.729000 0.329393 O\n0.705042 0.929816 0.557986 O\n0.294957 0.429816 0.442014 O\n0.220260 0.121643 0.079651 O\n0.779740 0.621643 0.920349 O\n0.963858 0.156956 0.356269 O\n0.036142 0.656957 0.643731 O\n0.019514 0.798700 0.333789 O\n0.980486 0.298700 0.666210 O\n0.713014 0.966441 0.132358 O\n0.458691 0.229000 0.670607 O\n0.555980 0.589835 0.630419 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Te",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Te",
"density": 5.385983960914086,
"density_atomic": 0.07018240234615988,
"volume": 370.46323766120867,
"volume_molar": 8.580699090773583,
"formula_full": "Ba2 Te2 Mo4 O18",
"formula_reduced": "BaTeMo2O9",
"formula_anonymous": "ABC2D9",
"energy_above_hull": 3.077319002820513,
"spacegroup": 4
},
{
"id": "jvasp-96077",
"created_at": "2022-09-04T14:36:07.481732Z",
"updated_at": "2022-09-04T14:36:07.481772Z",
"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 4.077119194249213,
"density_atomic": 0.04378526661801967,
"volume": 593.8070499107065,
"volume_molar": 13.753806303240848,
"formula_full": "K12 Pb4 O10",
"formula_reduced": "K6Pb2O5",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 0.5506259338461538,
"spacegroup": 2
}
]
}